(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 155847801

About (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847801) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847801
• Molecular Formula: C22H26F6N4O5S
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.15
• IUPAC Name: (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CC[C@@]2(C[C@@H](Nc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4OS.2C2HF3O2/c1-14-16(24-13-20-14)11-22-8-6-18(12-22)10-15(5-9-23-18)21-17-4-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-4,7,13,15H,5-6,8-12H2,1H3,(H,19,21);2*(H,6,7)/t15-,18+;;/m0../s1
• InChIKey: BIYQFHSMNFUUSC-AOTNPOKMSA-N
• XLogP: 4.35
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155847801) is (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC[C@@]2(C[C@@H](Nc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BIYQFHSMNFUUSC-AOTNPOKMSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-14-16(24-13-20-14)11-22-8-6-18(12-22)10-15(5-9-23-18)21-17-4-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-4,7,13,15H,5-6,8-12H2,1H3,(H,19,21);2*(H,6,7)/t15-,18+;;/m0../s1.

What are the key properties of (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).